4-(benzylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one

C21H14FN3OS — CID 11675200

IUPAC4-(benzylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
SMILESO=c1[nH]ccc2c3sc(NCc4ccccc4)nc3c3ccc(F)cc3c12
InChIInChI=1S/C21H14FN3OS/c22-13-6-7-14-16(10-13)17-15(8-9-23-20(17)26)19-18(14)25-21(27-19)24-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,23,26)(H,24,25)
InChIKeyRDZKXDUDUGVRAO-UHFFFAOYSA-N
MW375.43 g/mol
LogP5.04
Rot. Bonds3

About 4-(benzylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one

4-(benzylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one (PubChem CID 11675200) has the molecular formula C21H14FN3OS and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-(benzylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one.

Molecular Properties

Compound Name4-(benzylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
PubChem CID11675200
Molecular FormulaC21H14FN3OS
Molecular Weight375.43 g/mol
Exact Mass375.08
IUPAC Name4-(benzylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
SMILESO=c1[nH]ccc2c3sc(NCc4ccccc4)nc3c3ccc(F)cc3c12
InChIInChI=1S/C21H14FN3OS/c22-13-6-7-14-16(10-13)17-15(8-9-23-20(17)26)19-18(14)25-21(27-19)24-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,23,26)(H,24,25)
InChIKeyRDZKXDUDUGVRAO-UHFFFAOYSA-N
XLogP5.04
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.43
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(benzylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
The IUPAC name of 4-(benzylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one (CID 11675200) is 4-(benzylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one.
What is the SMILES notation for 4-(benzylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
The canonical SMILES for 4-(benzylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one is O=c1[nH]ccc2c3sc(NCc4ccccc4)nc3c3ccc(F)cc3c12.
What is the InChIKey of 4-(benzylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
The InChIKey is RDZKXDUDUGVRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3OS/c22-13-6-7-14-16(10-13)17-15(8-9-23-20(17)26)19-18(14)25-21(27-19)24-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,23,26)(H,24,25).
What are the key properties of 4-(benzylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
4-(benzylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one has a molecular weight of 375.43 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one is sourced from PubChem (CID 11675200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).